MassBank Record: MSBNK-RIKEN_IMS-LQA00115
ACCESSION: MSBNK-RIKEN_IMS-LQA00115
RECORD_TITLE: PC(18:0/12-HEPE); LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2017.09.05)
AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COMMENT: RIKEN oxidized phospholipids
CH$NAME: PC(18:0/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H82NO9P
CH$EXACT_MASS: 823.572717
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-25-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-26-23-22-24-28-32-36-43(48)35-31-27-13-11-9-7-2/h9,11,23-24,26-28,31-32,36,43-44,48H,6-8,10,12-22,25,29-30,33-35,37-42H2,1-5H3/b11-9-,26-23-,28-24-,31-27-,36-32+
CH$LINK: INCHIKEY
NJGWCAJCUAHZJG-PSKNWAQOSA-N
CH$LINK: PUBCHEM
CID:134752502
AC$INSTRUMENT: Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um), Sciex TripleTOF5600
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30-50
MS$FOCUSED_ION: PRECURSOR_M/Z 882.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4i-0011000090-81cb4a1ce5ce270491ae
PK$NUM_PEAK: 415
PK$PEAK: m/z int. rel.int.
78.95899 51 33
109.1115 20 13
152.9923 20 13
152.9958 41 27
163.1144 20 13
168.0382 41 27
168.04 20 13
168.0418 20 13
168.0455 20 13
168.0473 31 20
179.0971 20 13
179.099 31 20
179.1009 20 13
179.1028 153 100
179.1047 122 80
179.1066 61 40
179.1084 41 27
179.1122 51 33
179.1141 31 20
179.1236 20 13
201.162 31 20
201.164 20 13
207.1069 20 13
208.103 41 27
208.1071 31 20
208.1091 20 13
208.1132 31 20
208.1152 51 33
208.1213 20 13
216.5299 20 13
223.0014 20 13
223.0035 20 13
223.0056 20 13
224.0625 20 13
224.0646 20 13
224.0752 20 13
224.0773 20 13
241.0013 51 33
241.0035 41 27
241.0057 82 54
241.0078 71 47
241.01 102 67
241.0122 112 73
241.0144 82 54
241.0166 31 20
241.0188 20 13
241.021 31 20
255.2013 20 13
255.2035 51 33
255.2058 51 33
255.208 71 47
255.2103 20 13
255.2126 31 20
255.2148 31 20
255.2171 20 13
255.2193 51 33
255.2216 20 13
255.2283 31 20
257.2271 31 20
257.2317 20 13
257.2339 20 13
259.0271 20 13
273.2137 31 20
273.2208 31 20
273.2278 20 13
273.2324 20 13
279.2216 20 13
279.2286 31 20
279.231 20 13
279.2357 20 13
279.2381 31 20
279.2404 31 20
279.2428 20 13
280.2339 20 13
280.2386 20 13
281.2339 20 13
281.2363 31 20
281.2387 31 20
281.2411 102 67
281.2434 51 33
281.2458 61 40
281.2481 61 40
281.2505 20 13
281.2529 31 20
281.2552 20 13
281.2576 71 47
281.26 20 13
282.2357 20 13
282.2381 41 27
282.2429 20 13
282.2452 31 20
282.2476 31 20
282.25 51 33
282.2523 83 54
282.2571 31 20
282.2618 21 14
282.3756 42 28
283.2251 21 14
283.2417 31 20
283.244 52 34
283.2464 42 28
283.2488 93 61
283.2512 115 75
283.2536 232 152
283.256 231 151
283.2583 369 242
283.2607 381 250
283.2631 357 234
283.2654 390 256
283.2678 231 151
283.2702 312 205
283.2726 167 109
283.2749 167 109
283.2773 84 55
283.2797 147 96
283.2821 42 28
283.2844 53 35
283.2868 21 14
283.2892 11 7
284.2685 20 13
297.0336 20 13
297.036 20 13
297.0433 31 20
299.1896 31 20
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299.197 92 60
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299.2043 61 40
299.2067 61 40
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302.226 20 13
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302.2334 20 13
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303.2375 20 13
303.2399 20 13
303.2424 20 13
304.2285 20 13
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304.2605 20 13
315.0482 21 14
315.0632 31 20
316.2314 21 14
316.6656 21 14
317.178 21 14
317.183 41 27
317.1855 53 35
317.1881 21 14
317.1906 52 34
317.1931 74 49
317.1956 213 140
317.1981 213 140
317.2006 287 188
317.2032 404 265
317.2057 425 279
317.2082 522 342
317.2107 531 348
317.2132 340 223
317.2157 434 284
317.2182 519 340
317.2207 274 180
317.2232 169 111
317.2258 148 97
317.2283 84 55
317.2308 64 42
317.2333 32 21
317.2358 32 21
317.2383 42 28
317.2408 21 14
317.2559 11 7
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318.2217 20 13
330.2513 11 7
331.2341 20 13
415.235 20 13
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437.2027 20 13
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437.2587 31 20
490.3094 31 20
490.3126 20 13
490.3157 41 27
490.3188 31 20
490.325 31 20
490.3282 20 13
490.3313 20 13
490.3407 31 20
508.3115 20 13
508.3146 20 13
508.3178 31 20
508.321 51 33
508.3242 71 47
508.3274 31 20
508.3305 51 33
508.3337 41 27
508.3369 82 54
508.3401 71 47
508.3433 102 67
508.3464 31 20
508.3496 102 67
508.3528 82 54
508.356 20 13
508.3592 61 40
508.3624 20 13
508.3655 20 13
508.3814 20 13
509.349 20 13
524.2673 20 13
524.2802 20 13
542.272 31 20
542.2753 20 13
542.2819 31 20
577.2797 31 20
578.2904 20 13
579.2681 20 13
579.2748 20 13
579.3054 20 13
580.2873 20 13
580.2906 20 13
580.2975 20 13
580.3008 41 27
580.3043 41 27
580.3077 41 27
580.311 20 13
598.3136 20 13
600.2755 20 13
617.3937 20 13
737.4349 20 13
737.4388 31 20
737.4579 41 27
737.4617 61 40
737.4656 51 33
737.4694 31 20
737.4733 71 47
737.4809 31 20
737.4847 20 13
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737.4962 82 54
737.5001 31 20
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763.4781 20 13
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797.5342 20 13
805.98 20 13
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808.4895 33 22
808.4935 11 7
808.4976 122 80
808.5016 112 73
808.5056 194 127
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808.5136 418 274
808.5176 373 245
808.5216 738 484
808.5256 622 408
808.5297 755 495
808.5336 934 612
808.5377 937 614
808.5417 1079 707
808.5457 1524 999
808.5497 1191 781
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808.5738 1072 703
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882.489 223 146
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882.5099 487 319
882.5141 565 370
882.5182 600 393
882.5225 759 498
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883.6042 20 13
//